Adsorption and dissociation of N2O molecule on Fe(1 1 1) surface: A DFT study

We have used spin-polarized density functional theory to investigate the adsorption and dissociation of N2O molecule on Fe(1 1 1) surface. Several adsorption geometries and sites were examined in detail. In our computational results, the Fe–N2O–η2-[Nt(1,2), Ot(1)] exhibited the greatest adsorption energy, 1.16 eV, on Fe(1 1 1) surface, whereas the other binding modes still have effective adsorption and dissociation behaviors. For the N2O dissociation mechanisms, our calculated results indicate that the most favorable pathway is the production of N2 + O fragments on the Fe(1 1 1) surface. Formation of NO + N is also possible, although this pathway involves a higher energy barrier.